[gmx-users] FF.dat missing in gromacs-3.2.tar.gz ?

[Anton Feenstra]

Kalaszi Adrian wrote:

> Hi All,
> Is it possible that file FF.dat is missing from the new 
> gromacs-3.2.tar.gz#utar/gromacs-3.2/share/top and is still required by 
> pdb2gmx ?
> The new pdb2gmx complained, I copied the the FF.dat from gromacs 3.14 to 
> the top dir and things worked.

In 3.2, pdb2gmx has a commandline option for FF choice. That should
elminate the need for FF.dat.

Just a thought: would it be insensible to retain FF.dat, and read the
valid options for the ff commandline option from the file? A lot of
people use their own, additional, or modified forcefields, and should
not need to re-compile pdb2gmx on every additional ff option...
It wouldn't be a problem to implement it that way.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
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